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A Monte Carlo approach to simulate the transport and energy deposition of low energy electrons (E0≤10keV) in liquid water is presented. The elastic scattering of electrons is described by Mott cross section, which is derived from the relativistic wave equation of Dirac. The inelastic scattering model of electrons is based on the dielectric response theory with exchange effect included. A new method of sampling various inelastic scattering events is proposed in the simulation. Using the approach stated, the spatial distribution of inelastic scattering events and energy deposition of electrons in liquid water are computed and the results are compared with other theoretical studies.  相似文献
2.
The motion and equilibrium distribution of water molecules adsorbed inside neutral and negatively charged singlewalled carbon nanotubes (SWNTs) have been studied using molecular dynamics simulations (MDSs) at room temperature based on CHARMM (Chemistry at HARvard Molecular Mechanics) potential parameters. We find that water molecules have a conspicuous electropism phenomenon and regular tubule patterns inside and outside the charged tube wall. The analyses of the motion behaviour of water molecules in the radial and axial directions show that by charging the SWNT, the adsorption efficiency is greatly enhanced, and the electric field produced by the charged SWNTs prevents water molecules from flowing out of the nanotube. However, water molecules can travel through the neutral SWNT in a fluctuating manner. This indicates that by electrically charging and uncharging the SWNTs, one can control the adsorption and transport behaviour of polar molecules in SWNTs for using as a stable storage medium or long transport channels. The transport velocity can be tailored by changing the charge on the SWNTs, which may have a further application as modulatable transport channels.  相似文献
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 在Si中掺杂N型片状立方氮化硼单晶的(111)面上,利用热灯丝化学气相沉积方法生长了掺B的p型金刚石薄膜,从而制得了立方氮化硼单晶-金刚石薄膜异质p-n结,测试了该p-n结的V-A特性,结果表明其整流特性良好。  相似文献
4.
We investigated the effect of spin-orbit coupling on magnetoresistance in nonmagnetic organic semiconductors.A Lorentz-type magnetoresistance is obtained from spin-orbit coupling-dependent spin precession under the condition of a space-charge-limited current.The magnetoresistance depends on the initial spin orientation of the electron with respect to the hole in electron-hole pairs,and the increasing spin-orbit coupling slows down the change in magnetoresistance with magnetic field.The field dependence,the sign and the saturation value of the magnetoresistance are composite effects of recombination and dissociation rate constants of singlet and triplet electron-hole pairs.The simulated magnetoresistance shows good consistency with the experimental results.  相似文献
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构造求解一阶微分方程组初值问题的八阶龙格-库塔递推公式,结合描述有机分子运动的一维紧束缚模型,研究PPV原子链中极化子的形成及运动.对碳原子数N=160的PPV原子链,由可控步长八阶龙格-库塔公式求解2N(2N+1)=102 720个方程组成的方程组,用Fortran语言编程计算,得到稳定的极化子结构和运动图像;在场强E=1×105 V.cm-1的电场作用下,极化子沿分子链的运动速率约为0.263 5.fs-1.计算结果表明,八阶龙格-库塔方程可以有效地用于有机分子链中载流子运动的模拟.  相似文献
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由于有机半导体(OSC)材料自旋弛豫时间长、自旋扩散长度大,OSC自旋器件逐渐成为研究热点.对于有机电致发光器件(OLED),通过自旋极化电极调控单线态和三线态激子比率是提高其效率的有效方法.本文从漂移扩散方程和载流子浓度连续性方程出发,结合朗之万定律建立了一个自旋注入、输运、复合的理论模型.计算了OSC中的极化电子、空穴浓度,得出了单线态和三线态激子的比率.分析了电场强度、自旋相关界面电导、电极和OSC电导率匹配和电极极化率等因素的影响.计算结果表明:两电极注入反向极化的载流子并提高载流子自旋极化率,有  相似文献
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采用第一性原理平面波超软赝势,计算了纤锌矿ZnO和不同掺杂量下In掺杂ZnO晶体的能带结构、态密度和分波态密度.计算表明,In的掺杂导致ZnO禁带宽度变窄.随着掺杂量的增大,InxZn1-xO的导带底和价带顶同时下降,但是导带底比价带顶下降得多,这导致了带隙的变窄.此外,In掺杂使晶胞晶格常数增大,这对带隙的变窄也有一定作用.  相似文献
8.
We report the formation energies of wurtzite zinc oxide (w-ZnO) nanowires (NWs) and nanotubes (NTs) with faceted morphologies, and show that hexagonal NWs (h-NWs) are energetically advantageous over the NWs with rhombic (r-), squared (s-), and triangular (t-) cross sections. The formation energies of h-NWs are proportional to the inverse of wire radius, whereas those of single-crystalline NTs are proportional to the inverse of wall thickness, irrespectively to tube radius. A simple model is presented to interpret these features.  相似文献
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